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CAS No.: | 71056-60-5 |
---|---|
Name: | 1H-Indole-2-carboxylicacid,6-amino-,ethylester(9CI) |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H12N2O2 |
Molecular Weight: | 204.2252 |
Synonyms: | Ethyl 6-amino-1H-indole-2-carboxylate; |
Density: | 1.288 g/cm3 |
Boiling Point: | 420.1 °C at 760 mmHg |
Flash Point: | 207.9 °C |
PSA: | 68.11000 |
LogP: | 2.50800 |
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The systematic name of Ethyl 6-amino-1H-indole-2-carboxylate is ethyl 6-amino-1H-indole-2-carboxylate. With the CAS registry number 71056-60-5, it is also named as 1H-Indole-2-carboxylicacid,6-amino-,ethylester(9CI). The product's category is Aminoacid. In addition, its molecular formula is C11H12N2O2 and molecular weight is 204.2252.
The other characteristics of this product can be summarized as: (1)D/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 13.86; (6)ACD/BCF (pH 7.4): 14.21; (7)ACD/KOC (pH 5.5): 226.85; (8)ACD/KOC (pH 7.4): 232.61; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.11 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 59.17 cm3; (15)Molar Volume: 158.5 cm3; (16)Polarizability: 23.45×10-24cm3; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 207.9 °C; (20)Enthalpy of Vaporization: 67.39 kJ/mol; (21)Boiling Point: 420.1 °C at 760 mmHg; (22)Vapour Pressure: 2.89E-07 mmHg at 25 °C.
Preparation of Ethyl 6-amino-1H-indole-2-carboxylate: this chemical can be prepared by 6-Nitro-indole-2-carboxylic acid ethyl ester.
This reaction needs H2, Raney nickel and Methanol. The reaction time is 8 hours. The yield is 81 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1cc2ccc(N)cc2n1
(2)InChI: InChI=1/C11H12N2O2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2,12H2,1H3
(3)InChIKey: CFRRQTCJDBVMJF-UHFFFAOYAT